MMsINC Database Search


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MMsINC code: MMs00180272

Type: Neutral
Formula: C₁₇H₁₇FN₃+

SMILES:

Fc1cc(ccc1)CNc1[nH+]cc(n1C)-c1ccccc1

InChI:

InChI=1/C17H16FN3/c1-21-16(14-7-3-2-4-8-14)12-20-17(21)19-11-13-6-5-9-15(18)10-13/h2-10,12H,11H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1203 kcal/mol

Physical Properties
Molecular Weight: 282.342 g/mol	logS: -4.71498	SlogP: 3.883	Reactive groups: 0

Topological Properties
Globularity: 0.0662115	Sterimol/B1: 2.25951	Sterimol/B2: 3.35557	Sterimol/B3: 4.41193
Sterimol/B4: 5.60588	Sterimol/L: 17.3666

Surface and Volume Properties
Accessible surface: 542.316	Positive charged surface: 358.609	Negative charged surface: 183.707	Volume: 283.125
Hydrophobic surface: 459.087	Hydrophilic surface: 83.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00180273
ASINEX-ZINC00819072